Semiempirical Molecular Orbital Theory: Facts, Myths and Legends

Semiempirical molecular orbital (MO) theory has long been the subject of some controversy. This article attempts to describe the strengths and weaknesses of the modern variations of the Neglect of Diatomic Differential Overlap (NDDO) approximation, MNDO, AMI and PM3. The question of whether it is appropriate to use configuration interaction (CI) with these methods and their use for spectra prediction are discussed.

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